N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide

C12H19N5O — CID 43647598

IUPACN-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide
SMILESCNCc1c(C)nn(CC(=O)NCCC#N)c1C
InChIInChI=1S/C12H19N5O/c1-9-11(7-14-3)10(2)17(16-9)8-12(18)15-6-4-5-13/h14H,4,6-8H2,1-3H3,(H,15,18)
InChIKeyUGACUXUHUFUKOZ-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.25
Rot. Bonds6

About N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide

N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide (PubChem CID 43647598) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide
PubChem CID43647598
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC NameN-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide
SMILESCNCc1c(C)nn(CC(=O)NCCC#N)c1C
InChIInChI=1S/C12H19N5O/c1-9-11(7-14-3)10(2)17(16-9)8-12(18)15-6-4-5-13/h14H,4,6-8H2,1-3H3,(H,15,18)
InChIKeyUGACUXUHUFUKOZ-UHFFFAOYSA-N
XLogP0.25
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]-N-ethylacetamide
CID 43647675
2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294084
2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]-N-ethyl-N-methylacetamide
CID 43647654
N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 116626783
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide
CID 54957515
2-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(2-methylpropyl)acetamide
CID 43647788
N-ethyl-2-[4-[(2-methoxyethylamino)methyl]-3,5-dimethylpyrazol-1-yl]acetamide
CID 66401288
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 7022224
N-cyclopropyl-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]-N-ethylacetamide
CID 61488987
N-(cyclopropylmethyl)-2-[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]acetamide
CID 43647907
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
CID 19525673
1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylmethanamine
CID 43647632

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide (CID 43647598) is N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide is CNCc1c(C)nn(CC(=O)NCCC#N)c1C.
What is the InChIKey of N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide?
The InChIKey is UGACUXUHUFUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-9-11(7-14-3)10(2)17(16-9)8-12(18)15-6-4-5-13/h14H,4,6-8H2,1-3H3,(H,15,18).
What are the key properties of N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide?
N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide has a molecular weight of 249.32 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 43647598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).